Crystallography Open Database

Information card for entry 7023298

Preview

Coordinates	7023298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H51 B F24 Ir N2 P
Calculated formula	C76 H51 B F24 Ir N2 P
SMILES	[Ir]1234([P](c5c(c6c(N7C=1N(C)C=C7)ccc1ccccc61)c1c(cc5)cccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Synthesis of iridium and rhodium complexes with new chiral phosphine-NHC ligands based on 1,1'-binaphthyl framework and their application in asymmetric hydrogenation.
Authors of publication	Gu, Peng; Zhang, Jun; Xu, Qin; Shi, Min
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	37
Pages of publication	13599 - 13606
a	17.469 ± 0.0012 Å
b	19.7716 ± 0.0014 Å
c	19.8753 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	6864.7 ± 0.8 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179937 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/32.	7023298.cif
90489	2013-11-17	cif/ Adding structures of 7023297, 7023298 via cif-deposit CGI script.	7023298.cif